ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C39H34BrN3O5S2 — CID 19054406

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19054406) has the molecular formula C39H34BrN3O5S2 and a molecular weight of 768.76 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19054406
• Molecular Formula: C39H34BrN3O5S2
• Molecular Weight: 768.76 g/mol
• Exact Mass: 767.11
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C39H34BrN3O5S2/c1-4-48-39(47)34-32(27-18-16-24(2)17-19-27)23-49-38(34)43-35(44)25(3)50-31-15-9-14-30(22-31)41-37(46)33(21-26-10-8-13-29(40)20-26)42-36(45)28-11-6-5-7-12-28/h5-23,25H,4H2,1-3H3,(H,41,46)(H,42,45)(H,43,44)/b33-21+
• InChIKey: DKRVLLFXMXLDJW-QNKGDIEWSA-N
• XLogP: 9.19
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19054406) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1.

What is the InChIKey of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is DKRVLLFXMXLDJW-QNKGDIEWSA-N. The full InChI is InChI=1S/C39H34BrN3O5S2/c1-4-48-39(47)34-32(27-18-16-24(2)17-19-27)23-49-38(34)43-35(44)25(3)50-31-15-9-14-30(22-31)41-37(46)33(21-26-10-8-13-29(40)20-26)42-36(45)28-11-6-5-7-12-28/h5-23,25H,4H2,1-3H3,(H,41,46)(H,42,45)(H,43,44)/b33-21+.

What are the key properties of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 768.76 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19054406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).